Geometry & MOs

Info

ID:	164759
PubChem CID:	74449184
Reduced:	O2N3C20H34 (1)
Stoich.:	A2B3C20D34 (1)
Weight, g/mol:	400.17918
ΔH_f, kcal/mol:	-61.27
Dipole, Da:	4.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753043
Charge, e:	1

Chem-info

IUPAC name:

[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-(1-methoxybutan-2-yl)azanium

Drug info:

PubChemData

Smile

CCCNC(=O)N(C)CC1CCC[NH+](C1)CCC2=CC=CC=C2OC

DOS

IR

Vibrations